2-[[2-[[6-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]hexanoyl]amino]-3-methylpentanoyl]amino]pentanedioic acid

C21H38N6O8 — CID 22656652

About 2-[[2-[[6-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]hexanoyl]amino]-3-methylpentanoyl]amino]pentanedioic acid

2-[[2-[[6-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]hexanoyl]amino]-3-methylpentanoyl]amino]pentanedioic acid (PubChem CID 22656652) has the molecular formula C21H38N6O8 and a molecular weight of 502.57 g/mol. Its IUPAC name is 2-[[2-[[6-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]hexanoyl]amino]-3-methylpentanoyl]amino]pentanedioic acid.

Molecular Properties

• Compound Name: 2-[[2-[[6-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]hexanoyl]amino]-3-methylpentanoyl]amino]pentanedioic acid
• PubChem CID: 22656652
• Molecular Formula: C21H38N6O8
• Molecular Weight: 502.57 g/mol
• Exact Mass: 502.28
• IUPAC Name: 2-[[2-[[6-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]hexanoyl]amino]-3-methylpentanoyl]amino]pentanedioic acid
• SMILES: CCC(C)C(NC(=O)C(CCCCN)NC(=O)C(N)CC(N)=O)C(=O)NC(CCC(=O)O)C(=O)O
• InChI: InChI=1S/C21H38N6O8/c1-3-11(2)17(20(33)26-14(21(34)35)7-8-16(29)30)27-19(32)13(6-4-5-9-22)25-18(31)12(23)10-15(24)28/h11-14,17H,3-10,22-23H2,1-2H3,(H2,24,28)(H,25,31)(H,26,33)(H,27,32)(H,29,30)(H,34,35)
• InChIKey: MCGPJVUQDNTMJB-UHFFFAOYSA-N
• XLogP: -2.23
• TPSA: 257.03 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 8
• Rotatable Bonds: 18
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.57
LogP ≤ 5	-2.23
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[6-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]hexanoyl]amino]-3-methylpentanoyl]amino]pentanedioic acid?

The IUPAC name of 2-[[2-[[6-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]hexanoyl]amino]-3-methylpentanoyl]amino]pentanedioic acid (CID 22656652) is 2-[[2-[[6-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]hexanoyl]amino]-3-methylpentanoyl]amino]pentanedioic acid.

What is the SMILES notation for 2-[[2-[[6-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]hexanoyl]amino]-3-methylpentanoyl]amino]pentanedioic acid?

The canonical SMILES for 2-[[2-[[6-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]hexanoyl]amino]-3-methylpentanoyl]amino]pentanedioic acid is CCC(C)C(NC(=O)C(CCCCN)NC(=O)C(N)CC(N)=O)C(=O)NC(CCC(=O)O)C(=O)O.

What is the InChIKey of 2-[[2-[[6-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]hexanoyl]amino]-3-methylpentanoyl]amino]pentanedioic acid?

The InChIKey is MCGPJVUQDNTMJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H38N6O8/c1-3-11(2)17(20(33)26-14(21(34)35)7-8-16(29)30)27-19(32)13(6-4-5-9-22)25-18(31)12(23)10-15(24)28/h11-14,17H,3-10,22-23H2,1-2H3,(H2,24,28)(H,25,31)(H,26,33)(H,27,32)(H,29,30)(H,34,35).

What are the key properties of 2-[[2-[[6-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]hexanoyl]amino]-3-methylpentanoyl]amino]pentanedioic acid?

2-[[2-[[6-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]hexanoyl]amino]-3-methylpentanoyl]amino]pentanedioic acid has a molecular weight of 502.57 g/mol, XLogP of -2.23, 18 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[6-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]hexanoyl]amino]-3-methylpentanoyl]amino]pentanedioic acid is sourced from PubChem (CID 22656652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).